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g_sigeps

g_sigeps(1)					 GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c				       g_sigeps(1)

NAME

       g_sigeps - convert c6/12 or c6/cn combinations to and from sigma/epsilon

       VERSION 4.5.4-dev-20110404-bc5695c

SYNOPSIS

       g_sigeps -o potje.xvg -[no]h -[no]version -nice int -[no]w -xvg enum -c6 real -cn real -pow int -sig real -eps real -A real -B real -C real
       -qi real -qj real -sigfac real

DESCRIPTION

	g_sigeps is a simple utility that converts C6/C12 or C6/Cn combinations to sigma and epsilon, or vice versa. It can also plot  the  poten-
       tial in	file. In addition, it makes an approximation of a Buckingham potential to a Lennard-Jones potential.

FILES

       -o potje.xvg Output
	xvgr/xmgr file

OTHER OPTIONS

       -[no]hno
	Print help info and quit

       -[no]versionno
	Print version info and quit

       -nice int 0
	Set the nicelevel

       -[no]wno
	View output  .xvg,  .xpm,  .eps and  .pdb files

       -xvg enum xmgrace
	xvg plot formatting:  xmgrace,	xmgr or  none

       -c6 real 0.001
	c6

       -cn real 1e-06
	constant for repulsion

       -pow int 12
	power of the repulsion term

       -sig real 0.3
	sig

       -eps real 1
	eps

       -A real 100000
	Buckingham A

       -B real 32
	Buckingham B

       -C real 0.001
	Buckingham C

       -qi real 0
	qi

       -qj real 0
	qj

       -sigfac real 0.7
	Factor in front of sigma for starting the plot

SEE ALSO

       gromacs(7)

       More information about GROMACS is available at <http://www.gromacs.org/>.

								  Mon 4 Apr 2011						       g_sigeps(1)